Ignacio Soteras Gutiérrez
Ignacio Soteras Gutiérrez
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Continuum solvation models in chemical physics: from theory to applications
B Mennucci, R Cammi, W Interscience
John Wiley & Sons, 2007
Parametrization of halogen bonds in the CHARMM general force field: Improved treatment of ligand–protein interactions
IS Gutiérrez, FY Lin, K Vanommeslaeghe, JA Lemkul, KA Armacost, ...
Bioorganic & Medicinal Chemistry 24 (20), 4812-4825, 2016
Exploring the binding sites of glycogen synthase kinase 3. Identification and characterization of allosteric modulation cavities
V Palomo, I Soteras, DI Perez, C Perez, C Gil, NE Campillo, A Martinez
Journal of medicinal chemistry 54 (24), 8461-8470, 2011
Continuum solvation models: Dissecting the free energy of solvation
FJ Luque, C Curutchet, J Munoz-Muriedas, A Bidon-Chanal, I Soteras, ...
Physical Chemistry Chemical Physics 5 (18), 3827-3836, 2003
5-Imino-1, 2, 4-thiadiazoles: first small molecules as substrate competitive inhibitors of glycogen synthase kinase 3
V Palomo, DI Perez, C Perez, JA Morales-Garcia, I Soteras, S Alonso-Gil, ...
Journal of Medicinal Chemistry 55 (4), 1645-1661, 2012
Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations
I Soteras, C Curutchet, A Bidon-Chanal, M Orozco, FJ Luque
Journal of Molecular Structure: THEOCHEM 727 (1), 29-40, 2005
Induction effects in metal cation–benzene complexes
I Soteras, M Orozco, FJ Luque
Physical Chemistry Chemical Physics 10 (19), 2616-2624, 2008
The impact of monovalent ion force field model in nucleic acids simulations
A Noy, I Soteras, FJ Luque, M Orozco
Physical Chemistry Chemical Physics 11 (45), 10596-10607, 2009
Effect of phosphodiesterase 7 (PDE7) inhibitors in experimental autoimmune encephalomyelitis mice. Discovery of a new chemically diverse family of compounds
M Redondo, J Brea, DI Perez, I Soteras, C Val, C Perez, ...
Journal of Medicinal Chemistry 55 (7), 3274-3284, 2012
MST continuum study of the hydration free energies of monovalent ionic species
C Curutchet, A Bidon-Chanal, I Soteras, M Orozco, FJ Luque
The Journal of Physical Chemistry B 109 (8), 3565-3574, 2005
Derivation of distributed models of atomic polarizability for molecular simulations
I Soteras, C Curutchet, A Bidon-Chanal, F Dehez, JG Ángyán, M Orozco, ...
Journal of Chemical Theory and Computation 3 (6), 1901-1913, 2007
Polarizable intermolecular potentials for water and benzene interacting with halide and metal ions
F Archambault, C Chipot, I Soteras, FJ Luque, K Schulten, F Dehez
Journal of chemical theory and computation 5 (11), 3022-3031, 2009
Modeling induction phenomena in intermolecular interactions with an ab initio force field
F Dehez, JG Ángyán, IS Gutiérrez, FJ Luque, K Schulten, C Chipot
Journal of Chemical Theory and Computation 3 (6), 1914-1926, 2007
The boron–boron single bond in diborane (4) as a non-classical electron donor for hydrogen bonding
I Alkorta, I Soteras, J Elguero, JE Del Bene
Physical Chemistry Chemical Physics 13 (31), 14026-14032, 2011
Performance of the IEF-MST solvation continuum model in the SAMPL2 blind test prediction of hydration and tautomerization free energies
I Soteras, M Orozco, FJ Luque
Journal of computer-aided molecular design 24 (4), 281-291, 2010
Structural and energetic study of cation–π–cation interactions in proteins
JLCC Silvana De Souza Pinheiro, Ignacio Soteras, Josep Lluis Gelpí, François ...
Physical Chemistry Chemical Physics, 2017
Boron‐Based Dipolar Multicomponent Reactions: Simple Generation of Substituted Aziridines, Oxazolidines and Pyrrolidines
N Kielland, F Catti, D Bello, N Isambert, I Soteras, FJ Luque, R Lavilla
Chemistry-A European Journal 16 (26), 7904-7915, 2010
Benzoderivatives of nucleic acid bases as modified DNA building blocks
O Huertas, JR Blas, I Soteras, M Orozco, FJ Luque
The Journal of Physical Chemistry A 110 (2), 510-518, 2006
Performance of the IEF-MST Solvation Continuum Model in a Blind Test Prediction of Hydration Free Energies†
I Soteras, F Forti, M Orozco, FJ Luque
The Journal of Physical Chemistry B 113 (27), 9330-9334, 2009
On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates
I Soteras, O Lozano, A Gómez-Esqué, C Escolano, M Orozco, M Amat, ...
Journal of the American Chemical Society 128 (20), 6581-6588, 2006
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